7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole

C82H75N17O — CID 158088120

About 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole

7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole (PubChem CID 158088120) has the molecular formula C82H75N17O and a molecular weight of 1314.62 g/mol. Its IUPAC name is 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole.

Molecular Properties

• Compound Name: 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
• PubChem CID: 158088120
• Molecular Formula: C82H75N17O
• Molecular Weight: 1314.62 g/mol
• Exact Mass: 1313.63
• IUPAC Name: 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
• SMILES: [C-]#[N+]c1cc([N+]#[C-])c2c(c1)N(C)[C@H](C)N2c1ccccc1C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1cc3oc4ncccc4c3cc1C)[C@@H](C)N2C
• InChI: InChI=1S/C23H17N5O.C21H22N4.C20H20N4.C18H16N4/c1-13-11-16-15-7-6-10-26-23(15)29-20(16)12-19(13)28-14(2)27(5)18-9-8-17(24-3)21(25-4)22(18)28;1-12-11-13(2)20(15(4)14(12)3)25-16(5)24(8)18-10-9-17(22-6)19(23-7)21(18)25;1-12-8-9-13(2)19(14(12)3)24-15(4)23(7)17-11-10-16(21-5)18(22-6)20(17)24;1-12-8-6-7-9-16(12)22-13(2)21(5)17-11-14(19-3)10-15(20-4)18(17)22/h6-12,14H,1-2,5H3;9-11,16H,1-5,8H3;8-11,15H,1-4,7H3;6-11,13H,1-2,5H3/t14-;16-;15-;13-/m0000/s1
• InChIKey: FNTMYJWYXAIQGD-VEONVKHNSA-N
• XLogP: 22.96
• TPSA: 86.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1314.62
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole?

The IUPAC name of 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole (CID 158088120) is 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole.

What is the SMILES notation for 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole?

The canonical SMILES for 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole is [C-]#[N+]c1cc([N+]#[C-])c2c(c1)N(C)[C@H](C)N2c1ccccc1C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1cc3oc4ncccc4c3cc1C)[C@@H](C)N2C.

What is the InChIKey of 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole?

The InChIKey is FNTMYJWYXAIQGD-VEONVKHNSA-N. The full InChI is InChI=1S/C23H17N5O.C21H22N4.C20H20N4.C18H16N4/c1-13-11-16-15-7-6-10-26-23(15)29-20(16)12-19(13)28-14(2)27(5)18-9-8-17(24-3)21(25-4)22(18)28;1-12-11-13(2)20(15(4)14(12)3)25-16(5)24(8)18-10-9-17(22-6)19(23-7)21(18)25;1-12-8-9-13(2)19(14(12)3)24-15(4)23(7)17-11-10-16(21-5)18(22-6)20(17)24;1-12-8-6-7-9-16(12)22-13(2)21(5)17-11-14(19-3)10-15(20-4)18(17)22/h6-12,14H,1-2,5H3;9-11,16H,1-5,8H3;8-11,15H,1-4,7H3;6-11,13H,1-2,5H3/t14-;16-;15-;13-/m0000/s1.

What are the key properties of 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole?

7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole has a molecular weight of 1314.62 g/mol, XLogP of 22.96, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 158088120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).